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PUBCHEM-ZINC00695477

 MMsINC code: MMs02729939
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(c1cc(ccc1)C(CC(=O)NC(C)C)c1c2c(n(c1)C)cccc2)c1ccccc1
InChI:   InChI=1/C27H28N2O2/c1-19(2)28-27(30)17-24(25-18-29(3)26-15-8-7-14-23(25)26)20-10-9-13-22(16-20)31-21-11-5-4-6-12-21/h4-16,18-19,24H,17H2,1-3H3,(H,28,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.7379  SlogP: 6.3764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11501  Sterimol/B1: 4.44276  Sterimol/B2: 4.48984  Sterimol/B3: 5.60015
  Sterimol/B4: 8.23264  Sterimol/L: 18.9254 
 
 Surface and Volume Properties
  Accessible surface: 738.147  Positive charged surface: 478.613  Negative charged surface: 257.033  Volume: 425.375
  Hydrophobic surface: 666  Hydrophilic surface: 72.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.